Nonlinear Optical Properties of Novel Mono-O-Hydroxy Bidentate Schiff Base: Quantum Chemical Calculations

Table 2

HOMO, LUMO, and band gap energies (Δ𝐸) for Schiff base ligands 1–10.

Molecule	HOMO; (eV)	LUMO; (eV)	Δ𝐸 (eV); (𝐸LUMO−𝐸HOMO)
1	−8.777	−1.377	7.400
2	−8.567	−1.325	7.242
3	−8.402	−1.320	7.082
4	−8.686	−1.485	7.201
5	−8.163	−1.368	6.795
6	−8.548	−1.854	6.694
7	−9.204	−1.449	7.755
8	−8.614	−0.932	7.682
9	−8.619	−1.356	7.263
10	−8.772	−1.878	6.894